OEStretchParams¶
Attention
This API is currently available in C++ and Python.
class OEStretchParams : public OEMolPotential::OEInteractParams
The OEStretchParams
class defines generic bond stretch parameters
used in any force field which has bond stretch term.
- The following methods are publicly inherited from
OEInteractParams
: - The
OEStretchParams
class defines the following public methods:
Constructors¶
OEStretchParams(const OEChem::OEBondBase* bond)
OEStretchParams(const OEStretchParams&) = default
Constructor and copy constructor.
Constructs an OEStretchParams
object for the bond passed as argument.
GetAtomIndex1¶
unsigned GetAtomIndex1() const
Returns atom index of the first atom making a bond for which the instance of
OEStretchParams
was created.
GetAtomIndex2¶
unsigned GetAtomIndex2() const
Returns atom index of the second atom making a bond for which the instance of
OEStretchParams
was created.
IsValid¶
bool IsValid(const OESystem::OEUnaryPredicate<OEChem::OEAtomBase>& pred) const
bool IsValid(const OESystem::OEUnaryPredicate<OEChem::OEBondBase>& pred) const
Methods which check if an instance of the OEStretchParams
class was created for a bond to be included in force field calculation. The first
method provides a predicate which tests each of the 2 atoms belonging to a bond
for which the above instance was created, while the second method provides a
predicate which tests a particular bond.
IsBond¶
bool IsBond(const OEChem::OEBondBase* bond) const
Used to check if the bond passed as an argument belongs to the current
OEStretchParams
instance.